3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one

C105H115ClN24O6S2 — CID 161201673

IUPAC3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one
SMILESCC(C)CCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3cccc(Cl)c3)C2)N=C1N.CN1C(=O)[C@@H](c2cccs2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cnn(-c3cccc(C#N)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCc1ccncc1
InChIInChI=1S/C26H28N6O.C22H20N4O.C21H18N4OS2.C18H24ClN5O2.C18H25N5O/c1-25(2,3)19-11-9-18(10-12-19)22-23(33)31(5)24(28)30-26(22,4)20-15-29-32(16-20)21-8-6-7-17(13-21)14-27;23-21-25-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20(27)26(21)16-13-17-11-14-24-15-12-17;1-21(17-10-15(12-28-17)14-6-3-5-13(9-14)11-22)18(16-7-4-8-27-16)19(26)25(2)20(23)24-21;1-18(10-15(25)23(2)16(20)22-18)12-5-4-8-24(11-12)17(26)21-14-7-3-6-13(19)9-14;1-11(2)5-7-14-13-9-12(6-8-15(13)22-21-14)18(3)10-16(24)23(4)17(19)20-18/h6-13,15-16,22H,1-5H3,(H2,28,30);1-12,14-15H,13,16H2,(H2,23,25);3-10,12,18H,1-2H3,(H2,23,24);3,6-7,9,12H,4-5,8,10-11H2,1-2H3,(H2,20,22)(H,21,26);6,8-9,11H,5,7,10H2,1-4H3,(H2,19,20)(H,21,22)/t22-,26+;;18-,21-;12?,18-;18-/m0.100/s1
InChIKeyUVBFJVROZWCESJ-BDAIFWSVSA-N
MW1908.82 g/mol
LogP15.75
Rot. Bonds17

About 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one

3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one (PubChem CID 161201673) has the molecular formula C105H115ClN24O6S2 and a molecular weight of 1908.82 g/mol. Its IUPAC name is 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one.

Molecular Properties

Compound Name3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one
PubChem CID161201673
Molecular FormulaC105H115ClN24O6S2
Molecular Weight1908.82 g/mol
Exact Mass1906.86
IUPAC Name3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one
SMILESCC(C)CCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3cccc(Cl)c3)C2)N=C1N.CN1C(=O)[C@@H](c2cccs2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cnn(-c3cccc(C#N)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCc1ccncc1
InChIInChI=1S/C26H28N6O.C22H20N4O.C21H18N4OS2.C18H24ClN5O2.C18H25N5O/c1-25(2,3)19-11-9-18(10-12-19)22-23(33)31(5)24(28)30-26(22,4)20-15-29-32(16-20)21-8-6-7-17(13-21)14-27;23-21-25-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20(27)26(21)16-13-17-11-14-24-15-12-17;1-21(17-10-15(12-28-17)14-6-3-5-13(9-14)11-22)18(16-7-4-8-27-16)19(26)25(2)20(23)24-21;1-18(10-15(25)23(2)16(20)22-18)12-5-4-8-24(11-12)17(26)21-14-7-3-6-13(19)9-14;1-11(2)5-7-14-13-9-12(6-8-15(13)22-21-14)18(3)10-16(24)23(4)17(19)20-18/h6-13,15-16,22H,1-5H3,(H2,28,30);1-12,14-15H,13,16H2,(H2,23,25);3-10,12,18H,1-2H3,(H2,23,24);3,6-7,9,12H,4-5,8,10-11H2,1-2H3,(H2,20,22)(H,21,26);6,8-9,11H,5,7,10H2,1-4H3,(H2,19,20)(H,21,22)/t22-,26+;;18-,21-;12?,18-;18-/m0.100/s1
InChIKeyUVBFJVROZWCESJ-BDAIFWSVSA-N
XLogP15.75
TPSA432.76 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001908.82
LogP ≤ 515.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one?
The IUPAC name of 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one (CID 161201673) is 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one.
What is the SMILES notation for 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one?
The canonical SMILES for 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one is CC(C)CCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3cccc(Cl)c3)C2)N=C1N.CN1C(=O)[C@@H](c2cccs2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cnn(-c3cccc(C#N)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCc1ccncc1.
What is the InChIKey of 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one?
The InChIKey is UVBFJVROZWCESJ-BDAIFWSVSA-N. The full InChI is InChI=1S/C26H28N6O.C22H20N4O.C21H18N4OS2.C18H24ClN5O2.C18H25N5O/c1-25(2,3)19-11-9-18(10-12-19)22-23(33)31(5)24(28)30-26(22,4)20-15-29-32(16-20)21-8-6-7-17(13-21)14-27;23-21-25-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20(27)26(21)16-13-17-11-14-24-15-12-17;1-21(17-10-15(12-28-17)14-6-3-5-13(9-14)11-22)18(16-7-4-8-27-16)19(26)25(2)20(23)24-21;1-18(10-15(25)23(2)16(20)22-18)12-5-4-8-24(11-12)17(26)21-14-7-3-6-13(19)9-14;1-11(2)5-7-14-13-9-12(6-8-15(13)22-21-14)18(3)10-16(24)23(4)17(19)20-18/h6-13,15-16,22H,1-5H3,(H2,28,30);1-12,14-15H,13,16H2,(H2,23,25);3-10,12,18H,1-2H3,(H2,23,24);3,6-7,9,12H,4-5,8,10-11H2,1-2H3,(H2,20,22)(H,21,26);6,8-9,11H,5,7,10H2,1-4H3,(H2,19,20)(H,21,22)/t22-,26+;;18-,21-;12?,18-;18-/m0.100/s1.
What are the key properties of 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one?
3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one has a molecular weight of 1908.82 g/mol, XLogP of 15.75, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(3-methylbutyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-thiophen-2-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5,5-diphenyl-3-(2-pyridin-4-ylethyl)imidazol-4-one is sourced from PubChem (CID 161201673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).